EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q06SD7S123
EPA CompTox	DTXSID70195275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q06SD7S123

EPA CompTox

DTXSID70195275


InChI Key	JJOKVZBVPCSGJM-UHFFFAOYSA-N
Smiles	CC(C)Oc1ccccc1Cl
InChI	InChI=1S/C9H11ClO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3

InChI Key

JJOKVZBVPCSGJM-UHFFFAOYSA-N

Smiles

CC(C)Oc1ccccc1Cl

InChI

InChI=1S/C9H11ClO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C9H11Cl1O1
Molecular Weight	170.05
AlogP	3.13
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H11Cl1O1

Molecular Weight

170.05

AlogP

3.13

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	42489-57-6
NORMAN SUSDAT
FDA SRS	Q06SD7S123
PubChem	95271
ChemSpider	85969.0

Resources

Reference

CAS NUMBER

42489-57-6

NORMAN SUSDAT

FDA SRS

Q06SD7S123

PubChem

95271

ChemSpider

85969.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-CHLORO-2-(1-METHYLETHOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References